

This file contains example of DCW-calculation

SMILES:  CCc1nc(OCC)cc(OP(=S)(OC)OC)n1
Set (+):   training +; invisible training -; calibration #
Number of structure 1
CAS  1
Number of Monte Carlo optimization probe 1
Threshold 3
SMILES is used in the model

ID is the number of SMILES attribute (SA) in global list of SA
CW(SA) is the correlation weight for SA
NT is the number of SA in training set
NiT is the number of SA in invisible training set
NC is the number of SA in calibration set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NT  : NiT : NC 
    (SA)    :            :     :     :     :    

C...........:      0.1434:  131:   77:   80:   88
C...........:      0.1434:  131:   77:   80:   88
c...........:      0.7291:  444:   71:   70:   68
1...........:      0.3261:   33:   84:   78:   78
n...........:      0.4870:  544:   17:   19:   22
c...........:      0.7291:  444:   71:   70:   68
(...........:     -0.0825:    4:   90:   85:   90
O...........:      0.4555:  300:   73:   73:   74
C...........:      0.1434:  131:   77:   80:   88
C...........:      0.1434:  131:   77:   80:   88
(...........:     -0.0825:    4:   90:   85:   90
c...........:      0.7291:  444:   71:   70:   68
c...........:      0.7291:  444:   71:   70:   68
(...........:     -0.0825:    4:   90:   85:   90
O...........:      0.4555:  300:   73:   73:   74
P...........:      0.7569:  347:   23:   23:   32
(...........:     -0.0825:    4:   90:   85:   90
=...........:      0.8385:  102:   68:   64:   68
S...........:      0.6224:  372:   32:   35:   31
(...........:     -0.0825:    4:   90:   85:   90
(...........:     -0.0825:    4:   90:   85:   90
O...........:      0.4555:  300:   73:   73:   74
C...........:      0.1434:  131:   77:   80:   88
(...........:     -0.0825:    4:   90:   85:   90
O...........:      0.4555:  300:   73:   73:   74
C...........:      0.1434:  131:   77:   80:   88
(...........:     -0.0825:    4:   90:   85:   90
n...........:      0.4870:  544:   17:   19:   22
1...........:      0.3261:   33:   84:   78:   78
C...C.......:     -0.0658:  163:   46:   53:   45
c...C.......:      0.1699:  480:   13:    8:    7
c...1.......:      0.4931:  449:   65:   66:   65
n...1.......:      0.0342:  546:   10:   13:   14
n...c.......:      0.1957:  562:   16:   19:   22
c...(.......:      0.4692:  431:   60:   63:   61
O...(.......:     -0.0087:  291:   56:   65:   63
O...C.......:      0.7258:  323:   42:   49:   57
C...C.......:     -0.0658:  163:   46:   53:   45
C...(.......:      0.0039:  123:   76:   75:   88
c...(.......:      0.4692:  431:   60:   63:   61
c...c.......:     -0.1616:  500:   67:   64:   56
c...(.......:      0.4692:  431:   60:   63:   61
O...(.......:     -0.0087:  291:   56:   65:   63
P...O.......:     -0.2183:  357:   15:   16:   20
P...(.......:      1.9385:  341:   22:   23:   32
=...(.......:      1.1775:  100:   55:   56:   58
S...=.......:     -0.5371:  379:   16:   20:   21
S...(.......:     -0.9535:  365:   27:   30:   23
(...(.......:     -0.2236:    3:   54:   47:   59
O...(.......:     -0.0087:  291:   56:   65:   63
O...C.......:      0.7258:  323:   42:   49:   57
C...(.......:      0.0039:  123:   76:   75:   88
O...(.......:     -0.0087:  291:   56:   65:   63
O...C.......:      0.7258:  323:   42:   49:   57
C...(.......:      0.0039:  123:   76:   75:   88
n...(.......:     -0.6823:  537:    9:    9:   16
n...1.......:      0.0342:  546:   10:   13:   14
c...C...C...:         0.0:  481:    2:    1:    0
C...c...1...:     -1.0166:  186:    9:    7:    6
n...1...c...:      2.3375:  548:    5:   10:   14
c...n...1...:     -1.8013:  507:    7:   10:   14
n...c...(...:     -0.2862:  561:    6:    8:   11
c...(...O...:     -0.9213:  441:   18:   20:    8
C...O...(...:     -0.2822:  176:   30:   41:   45
O...C...C...:      0.0598:  327:   24:   29:   23
C...C...(...:      0.4254:  162:   37:   44:   41
c...(...C...:     -0.5003:  435:   20:   22:   22
c...c...(...:      0.6182:  499:   50:   50:   45
c...c...(...:      0.6182:  499:   50:   50:   45
c...(...O...:     -0.9213:  441:   18:   20:    8
P...O...(...:      1.6014:  356:    8:   10:    7
O...P...(...:     -0.9030:  332:   14:   16:   20
P...(...=...:      0.7140:  342:   19:   20:   26
S...=...(...:      1.6597:  378:   13:   18:   18
=...S...(...:      0.2451:  119:   14:   19:   18
S...(...(...:      0.3093:  364:   14:   19:   19
O...(...(...:      0.1008:  290:   26:   25:   32
C...O...(...:     -0.2822:  176:   30:   41:   45
O...C...(...:      0.2080:  322:   20:   22:   32
O...(...C...:      0.2161:  295:   27:   32:   40
C...O...(...:     -0.2822:  176:   30:   41:   45
O...C...(...:      0.2080:  322:   20:   22:   32
n...(...C...:      0.3533:  540:    7:    7:   11
1...n...(...:      0.7714:   42:    5:    7:   10
[xyx0]......:      0.0940:  518:    7:    5:    5
[xyyx0].....:      0.9587:  528:   78:   80:   83
[xyzyx0]....:     -0.4652:  532:   70:   72:   68

DCW=     17.3168
